N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide

C23H28N2O2S — CID 9119778

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESC[C@H](NC(=O)c1ccccc1OCc1cscn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O2S/c1-15(23-9-16-6-17(10-23)8-18(7-16)11-23)25-22(26)20-4-2-3-5-21(20)27-12-19-13-28-14-24-19/h2-5,13-18H,6-12H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyWHGBGTDTWJNQBB-SCUMNGBJSA-N
MW396.56 g/mol
LogP5.06
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 9119778) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID9119778
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESC[C@H](NC(=O)c1ccccc1OCc1cscn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O2S/c1-15(23-9-16-6-17(10-23)8-18(7-16)11-23)25-22(26)20-4-2-3-5-21(20)27-12-19-13-28-14-24-19/h2-5,13-18H,6-12H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyWHGBGTDTWJNQBB-SCUMNGBJSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide (CID 9119778) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide is C[C@H](NC(=O)c1ccccc1OCc1cscn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is WHGBGTDTWJNQBB-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-15(23-9-16-6-17(10-23)8-18(7-16)11-23)25-22(26)20-4-2-3-5-21(20)27-12-19-13-28-14-24-19/h2-5,13-18H,6-12H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 396.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 9119778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).